UCSF

ZINC39272596

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2010 36 Yes

Popular Name: (4aR,5S,7aS)-1-benzyl-2-hydroxy-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7,7a (4aR,5S,7aS)-1-benzyl-2-hydroxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 5.28 -60.27 2 9 -1 123 498.441 5 ↓
Ref Reference (pH 7) 1.43 5.25 -59.68 2 9 -1 123 498.441 5 ↓
Hi High (pH 8-9.5) 2.99 4.47 -107.03 1 9 -2 126 497.433 5 ↓
Hi High (pH 8-9.5) 2.07 1.23 -105.4 1 9 -2 129 497.433 5 ↓
Mid Mid (pH 6-8) 2.81 6.92 -50.1 2 9 -1 119 498.441 5 ↓
Mid Mid (pH 6-8) 2.17 2.97 -114.18 1 9 -2 129 497.433 5 ↓
Mid Mid (pH 6-8) 1.61 2.77 -113.6 1 9 -2 129 497.433 5 ↓
Mid Mid (pH 6-8) 1.88 3.69 -46.84 2 9 -1 123 498.441 5 ↓
Lo Low (pH 4.5-6) 2.35 7.61 -24 3 9 0 116 499.449 5 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.